5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid

C21H19N3O4 — CID 124693697

IUPAC5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)O)nn1-c1ccccc1)[C@H]1COc2ccccc21
InChIInChI=1S/C21H19N3O4/c1-13(16-12-28-19-10-6-5-9-15(16)19)22-20(25)18-11-17(21(26)27)23-24(18)14-7-3-2-4-8-14/h2-11,13,16H,12H2,1H3,(H,22,25)(H,26,27)/t13-,16+/m0/s1
InChIKeyWRZUACKPQQCZIU-XJKSGUPXSA-N
MW377.40 g/mol
LogP2.87
Rot. Bonds5

About 5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid

5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid (PubChem CID 124693697) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid
PubChem CID124693697
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Name5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid
SMILESC[C@H](NC(=O)c1cc(C(=O)O)nn1-c1ccccc1)[C@H]1COc2ccccc21
InChIInChI=1S/C21H19N3O4/c1-13(16-12-28-19-10-6-5-9-15(16)19)22-20(25)18-11-17(21(26)27)23-24(18)14-7-3-2-4-8-14/h2-11,13,16H,12H2,1H3,(H,22,25)(H,26,27)/t13-,16+/m0/s1
InChIKeyWRZUACKPQQCZIU-XJKSGUPXSA-N
XLogP2.87
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid?
The IUPAC name of 5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid (CID 124693697) is 5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid is C[C@H](NC(=O)c1cc(C(=O)O)nn1-c1ccccc1)[C@H]1COc2ccccc21.
What is the InChIKey of 5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid?
The InChIKey is WRZUACKPQQCZIU-XJKSGUPXSA-N. The full InChI is InChI=1S/C21H19N3O4/c1-13(16-12-28-19-10-6-5-9-15(16)19)22-20(25)18-11-17(21(26)27)23-24(18)14-7-3-2-4-8-14/h2-11,13,16H,12H2,1H3,(H,22,25)(H,26,27)/t13-,16+/m0/s1.
What are the key properties of 5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid?
5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid has a molecular weight of 377.40 g/mol, XLogP of 2.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S)-1-[(3S)-2,3-dihydro-1-benzofuran-3-yl]ethyl]carbamoyl]-1-phenylpyrazole-3-carboxylic acid is sourced from PubChem (CID 124693697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).